element(s): ['Al', 'Fe', 'Si'] AFLOW prototype label: A3BC2_oP24_60_ad_c_d Parameter names: ['a', 'b/a', 'c/a', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0315', '1.001658', '1.5670231', '0.010014904', '0.14153874', '0.63497013', '0.86331593', '0.16399503', '0.67202465', '0.15378688'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.14153874 0.63497013 0.86331593] [0. 0.0100149 0.25 ] [0.16399503 0.67202465 0.15378688]] spacegroup = 60 cell = [[6.0315, 0, 0], [0, 6.0415, 0], [0, 0, 9.4515]] ========================================= Step Time Energy fmax BFGS: 0 13:49:57 -293.501075 15.4017 BFGS: 1 13:49:57 -295.511368 15.3960 BFGS: 2 13:49:57 -297.521340 15.3869 BFGS: 3 13:49:57 -299.530249 15.3711 BFGS: 4 13:49:57 -301.531943 15.3553 BFGS: 5 13:49:57 -303.521179 15.3327 BFGS: 6 13:49:57 -305.493342 15.3026 BFGS: 7 13:49:57 -307.443348 15.2665 BFGS: 8 13:49:57 -309.366833 15.2227 BFGS: 9 13:49:57 -311.261608 15.1742 BFGS: 10 13:49:57 -313.128092 15.1269 BFGS: 11 13:49:57 -314.968192 15.0717 BFGS: 12 13:49:57 -316.783049 15.0156 BFGS: 13 13:49:57 -318.575988 14.9617 BFGS: 14 13:49:57 -320.351261 14.9059 BFGS: 15 13:49:57 -322.111141 14.8470 BFGS: 16 13:49:58 -323.859608 14.7964 BFGS: 17 13:49:58 -325.595753 14.7343 BFGS: 18 13:49:58 -327.322776 14.6728 BFGS: 19 13:49:58 -329.042161 14.6079 BFGS: 20 13:49:58 -330.753811 14.5298 BFGS: 21 13:49:58 -332.457935 14.4527 BFGS: 22 13:49:58 -334.151886 14.3628 BFGS: 23 13:49:58 -335.836089 14.2661 BFGS: 24 13:49:58 -337.510727 14.1631 BFGS: 25 13:49:58 -339.173435 14.0539 BFGS: 26 13:49:58 -340.822641 13.9328 BFGS: 27 13:49:58 -342.456796 13.8071 BFGS: 28 13:49:58 -344.074591 13.6685 BFGS: 29 13:49:58 -345.674554 13.5325 BFGS: 30 13:49:58 -347.253360 13.3849 BFGS: 31 13:49:58 -348.812114 13.2282 BFGS: 32 13:49:58 -350.350266 13.0680 BFGS: 33 13:49:58 -351.866032 12.8918 BFGS: 34 13:49:59 -353.360666 12.7109 BFGS: 35 13:49:59 -354.834949 12.5203 BFGS: 36 13:49:59 -356.286314 12.3235 BFGS: 37 13:49:59 -357.714051 12.1092 BFGS: 38 13:49:59 -359.119834 11.8844 BFGS: 39 13:49:59 -360.502055 11.6525 BFGS: 40 13:49:59 -361.859820 11.4156 BFGS: 41 13:49:59 -363.191954 11.1660 BFGS: 42 13:49:59 -364.499547 10.9024 BFGS: 43 13:49:59 -365.781885 10.6401 BFGS: 44 13:50:00 -367.034855 10.3546 BFGS: 45 13:50:00 -368.261540 10.0643 BFGS: 46 13:50:00 -369.455468 9.7610 BFGS: 47 13:50:00 -370.617091 9.4463 BFGS: 48 13:50:00 -371.743614 9.1270 BFGS: 49 13:50:00 -372.833420 8.7787 BFGS: 50 13:50:00 -373.884439 8.4400 BFGS: 51 13:50:01 -374.894118 8.0667 BFGS: 52 13:50:01 -375.860465 7.7028 BFGS: 53 13:50:01 -376.781151 7.3073 BFGS: 54 13:50:01 -377.654498 6.9232 BFGS: 55 13:50:01 -378.477902 6.5174 BFGS: 56 13:50:02 -379.250926 6.1168 BFGS: 57 13:50:02 -379.971417 5.7019 BFGS: 58 13:50:02 -380.639999 5.2974 BFGS: 59 13:50:02 -381.255154 4.8840 BFGS: 60 13:50:03 -381.818447 4.4851 BFGS: 61 13:50:03 -382.330256 4.0875 BFGS: 62 13:50:03 -382.793521 3.7240 BFGS: 63 13:50:03 -383.209471 3.3556 BFGS: 64 13:50:03 -383.582995 3.0114 BFGS: 65 13:50:03 -383.916800 2.8560 BFGS: 66 13:50:03 -384.216651 3.0027 BFGS: 67 13:50:03 -384.486572 3.1300 BFGS: 68 13:50:04 -384.732886 3.2472 BFGS: 69 13:50:04 -384.959199 3.3459 BFGS: 70 13:50:04 -385.171511 3.4383 BFGS: 71 13:50:04 -385.372909 3.5114 BFGS: 72 13:50:04 -385.568271 3.5810 BFGS: 73 13:50:05 -385.758765 3.6394 BFGS: 74 13:50:05 -385.947657 3.6948 BFGS: 75 13:50:05 -386.135758 3.7442 BFGS: 76 13:50:05 -386.324788 3.9355 BFGS: 77 13:50:05 -386.514785 4.2771 BFGS: 78 13:50:06 -386.706163 4.6189 BFGS: 79 13:50:06 -386.898544 4.9565 BFGS: 80 13:50:06 -387.090711 5.2959 BFGS: 81 13:50:06 -387.282812 5.6359 BFGS: 82 13:50:07 -387.475050 5.9769 BFGS: 83 13:50:07 -387.667322 6.3187 BFGS: 84 13:50:07 -387.859789 6.6610 BFGS: 85 13:50:07 -388.052579 7.0041 BFGS: 86 13:50:07 -388.245693 7.3502 BFGS: 87 13:50:07 -388.439018 7.6945 BFGS: 88 13:50:08 -388.632898 8.0386 BFGS: 89 13:50:08 -388.827508 8.3833 BFGS: 90 13:50:08 -389.022992 8.7372 BFGS: 91 13:50:08 -389.218272 9.0645 BFGS: 92 13:50:08 -389.414053 9.4030 BFGS: 93 13:50:08 -389.611209 9.7519 BFGS: 94 13:50:08 -389.809321 10.1058 BFGS: 95 13:50:09 -390.008405 10.4595 BFGS: 96 13:50:09 -390.208406 10.8174 BFGS: 97 13:50:09 -390.409197 11.1758 BFGS: 98 13:50:09 -390.610803 11.5353 BFGS: 99 13:50:10 -390.813323 11.8945 BFGS: 100 13:50:10 -391.016818 12.2560 BFGS: 101 13:50:10 -391.221225 12.6159 BFGS: 102 13:50:10 -391.427180 12.9782 BFGS: 103 13:50:10 -391.634137 13.3407 BFGS: 104 13:50:10 -391.842546 13.7040 BFGS: 105 13:50:10 -392.052013 14.0687 BFGS: 106 13:50:11 -392.262271 14.4345 BFGS: 107 13:50:11 -392.473453 14.8007 BFGS: 108 13:50:11 -392.685185 15.1662 BFGS: 109 13:50:11 -392.897055 15.5336 BFGS: 110 13:50:11 -393.108384 15.9012 BFGS: 111 13:50:12 -393.318741 16.2655 BFGS: 112 13:50:12 -393.527970 16.6332 BFGS: 113 13:50:12 -393.735811 17.0003 BFGS: 114 13:50:12 -393.941850 17.3666 BFGS: 115 13:50:12 -394.145748 17.7326 BFGS: 116 13:50:12 -394.347133 18.0980 BFGS: 117 13:50:12 -394.545775 18.4625 BFGS: 118 13:50:13 -394.741119 18.8226 BFGS: 119 13:50:13 -394.933141 19.1847 BFGS: 120 13:50:13 -395.121112 19.5455 BFGS: 121 13:50:13 -395.304444 19.9054 BFGS: 122 13:50:13 -395.482665 20.2624 BFGS: 123 13:50:13 -395.655395 20.6183 BFGS: 124 13:50:13 -395.821596 20.9717 BFGS: 125 13:50:14 -395.980574 21.3222 BFGS: 126 13:50:14 -396.131797 21.6671 BFGS: 127 13:50:14 -396.274628 22.0108 BFGS: 128 13:50:14 -396.408305 22.3435 BFGS: 129 13:50:14 -396.532288 22.6809 BFGS: 130 13:50:14 -396.646316 23.0095 BFGS: 131 13:50:15 -396.749424 23.3332 BFGS: 132 13:50:15 -396.841586 23.6472 BFGS: 133 13:50:15 -396.922081 23.9570 BFGS: 134 13:50:15 -396.992712 24.2455 BFGS: 135 13:50:15 -397.055128 24.5275 BFGS: 136 13:50:15 -397.115257 24.7901 BFGS: 137 13:50:16 -397.181702 25.0100 BFGS: 138 13:50:16 -397.269509 25.1801 BFGS: 139 13:50:16 -397.392723 25.2849 BFGS: 140 13:50:16 -397.570919 25.3053 BFGS: 141 13:50:17 -397.824066 25.2216 BFGS: 142 13:50:17 -398.134422 25.0331 BFGS: 143 13:50:17 -398.488229 24.7648 BFGS: 144 13:50:17 -398.882599 24.4314 BFGS: 145 13:50:17 -399.315008 24.0452 BFGS: 146 13:50:17 -399.780662 23.6182 BFGS: 147 13:50:18 -400.274218 23.1622 BFGS: 148 13:50:18 -400.791053 22.6819 BFGS: 149 13:50:18 -401.326119 22.1912 BFGS: 150 13:50:18 -401.874622 21.6887 BFGS: 151 13:50:18 -402.432477 21.1766 BFGS: 152 13:50:18 -402.995264 20.6677 BFGS: 153 13:50:18 -403.559298 20.1558 BFGS: 154 13:50:19 -404.122303 19.6495 BFGS: 155 13:50:19 -404.682227 19.1471 BFGS: 156 13:50:19 -405.238409 18.6517 BFGS: 157 13:50:19 -405.789612 18.1605 BFGS: 158 13:50:20 -406.336289 17.6743 BFGS: 159 13:50:20 -406.879214 17.2005 BFGS: 160 13:50:20 -407.420376 16.7193 BFGS: 161 13:50:20 -407.960874 16.2437 BFGS: 162 13:50:20 -408.502714 15.7629 BFGS: 163 13:50:21 -409.047764 15.2732 BFGS: 164 13:50:21 -409.601447 14.7789 BFGS: 165 13:50:21 -410.167627 14.2619 BFGS: 166 13:50:21 -410.751218 13.7303 BFGS: 167 13:50:21 -411.295194 13.2253 BFGS: 168 13:50:21 -411.803882 12.7482 BFGS: 169 13:50:21 -412.284616 12.2852 BFGS: 170 13:50:22 -412.743910 11.8469 BFGS: 171 13:50:22 -413.185270 11.4165 BFGS: 172 13:50:22 -413.612183 10.9904 BFGS: 173 13:50:22 -414.026456 10.5645 BFGS: 174 13:50:22 -414.429861 10.1482 BFGS: 175 13:50:22 -414.823368 9.7233 BFGS: 176 13:50:22 -415.207650 9.2952 BFGS: 177 13:50:22 -415.583375 8.8632 BFGS: 178 13:50:22 -415.951683 8.4270 BFGS: 179 13:50:23 -416.313837 7.9828 BFGS: 180 13:50:23 -416.670631 7.5316 BFGS: 181 13:50:23 -417.023817 7.0795 BFGS: 182 13:50:23 -417.374550 6.6160 BFGS: 183 13:50:23 -417.725032 6.1487 BFGS: 184 13:50:23 -418.078257 5.6884 BFGS: 185 13:50:24 -418.434005 5.2129 BFGS: 186 13:50:24 -418.796045 4.9407 BFGS: 187 13:50:24 -419.132745 4.9976 BFGS: 188 13:50:24 -419.440546 5.0356 BFGS: 189 13:50:24 -419.727367 5.0599 BFGS: 190 13:50:24 -419.998398 5.0668 BFGS: 191 13:50:25 -420.257368 5.0640 BFGS: 192 13:50:25 -420.506215 5.0460 BFGS: 193 13:50:25 -420.746625 5.0173 BFGS: 194 13:50:25 -420.979485 4.9785 BFGS: 195 13:50:25 -421.205392 4.9297 BFGS: 196 13:50:26 -421.424735 4.8747 BFGS: 197 13:50:26 -421.637451 4.8093 BFGS: 198 13:50:26 -421.843826 4.7361 BFGS: 199 13:50:26 -422.043827 4.6556 BFGS: 200 13:50:26 -422.237472 4.5680 BFGS: 201 13:50:26 -422.424754 4.4738 BFGS: 202 13:50:27 -422.605679 4.3732 BFGS: 203 13:50:27 -422.780264 4.2666 BFGS: 204 13:50:27 -422.948546 4.1543 BFGS: 205 13:50:27 -423.110698 4.0405 BFGS: 206 13:50:27 -423.266813 3.9209 BFGS: 207 13:50:27 -423.416728 3.7989 BFGS: 208 13:50:27 -423.560470 3.6868 BFGS: 209 13:50:28 -423.698399 3.5662 BFGS: 210 13:50:28 -423.830417 3.4378 BFGS: 211 13:50:28 -423.956800 3.3023 BFGS: 212 13:50:28 -424.077724 3.1650 BFGS: 213 13:50:28 -424.192891 3.0184 BFGS: 214 13:50:28 -424.302461 2.8630 BFGS: 215 13:50:29 -424.406666 2.7038 BFGS: 216 13:50:29 -424.505620 2.5397 BFGS: 217 13:50:29 -424.598589 2.5363 BFGS: 218 13:50:29 -424.686074 2.5307 BFGS: 219 13:50:29 -424.767921 2.5230 BFGS: 220 13:50:29 -424.843994 2.5137 BFGS: 221 13:50:29 -424.914205 2.5015 BFGS: 222 13:50:30 -424.978098 2.4925 BFGS: 223 13:50:30 -425.035982 2.4831 BFGS: 224 13:50:30 -425.087934 2.4772 BFGS: 225 13:50:30 -425.134184 2.4774 BFGS: 226 13:50:30 -425.172303 2.4885 BFGS: 227 13:50:30 -425.203856 2.5145 BFGS: 228 13:50:31 -425.234309 2.5574 BFGS: 229 13:50:31 -425.267897 2.6174 BFGS: 230 13:50:31 -425.301190 2.6811 BFGS: 231 13:50:31 -425.321649 2.7010 BFGS: 232 13:50:31 -425.334133 2.6909 BFGS: 233 13:50:31 -425.339737 2.6765 BFGS: 234 13:50:31 -425.342911 2.6642 BFGS: 235 13:50:32 -425.344632 2.6586 BFGS: 236 13:50:32 -425.347029 2.6544 BFGS: 237 13:50:32 -425.348113 2.6560 BFGS: 238 13:50:32 -425.348730 2.6593 BFGS: 239 13:50:32 -425.348994 2.6618 BFGS: 240 13:50:33 -425.349119 2.6650 BFGS: 241 13:50:33 -425.349158 2.6664 BFGS: 242 13:50:33 -425.349222 2.6700 BFGS: 243 13:50:33 -425.349250 2.6713 BFGS: 244 13:50:33 -425.349327 2.6739 BFGS: 245 13:50:34 -425.349436 2.6759 BFGS: 246 13:50:34 -425.349694 2.6785 BFGS: 247 13:50:34 -425.350176 2.6810 BFGS: 248 13:50:34 -425.351075 2.6831 BFGS: 249 13:50:34 -425.352604 2.6845 BFGS: 250 13:50:35 -425.355339 2.6858 BFGS: 251 13:50:35 -425.360792 2.6891 BFGS: 252 13:50:35 -425.373170 2.6993 BFGS: 253 13:50:35 -425.403727 2.7300 BFGS: 254 13:50:36 -425.483449 2.9006 BFGS: 255 13:50:36 -425.638526 3.2686 BFGS: 256 13:50:36 -425.877223 3.6859 BFGS: 257 13:50:36 -426.202535 4.1514 BFGS: 258 13:50:36 -426.600019 4.6545 BFGS: 259 13:50:37 -427.048249 5.2865 BFGS: 260 13:50:37 -427.525261 6.1000 BFGS: 261 13:50:37 -428.028725 6.9559 BFGS: 262 13:50:37 -428.550391 7.8441 BFGS: 263 13:50:37 -429.082884 8.7502 BFGS: 264 13:50:37 -429.625392 9.6684 BFGS: 265 13:50:38 -430.171911 10.5860 BFGS: 266 13:50:38 -430.720450 11.4842 BFGS: 267 13:50:38 -431.271582 12.3572 BFGS: 268 13:50:38 -431.817881 13.1838 BFGS: 269 13:50:38 -432.357649 13.9482 BFGS: 270 13:50:39 -432.898082 14.6662 BFGS: 271 13:50:39 -433.436472 15.3209 BFGS: 272 13:50:39 -433.975963 15.9098 BFGS: 273 13:50:39 -434.512381 16.4296 BFGS: 274 13:50:39 -435.039518 16.8698 BFGS: 275 13:50:39 -435.554672 17.2353 BFGS: 276 13:50:40 -436.066113 17.5373 BFGS: 277 13:50:40 -436.568037 17.7652 BFGS: 278 13:50:40 -437.064218 17.9274 BFGS: 279 13:50:40 -437.554748 18.0246 BFGS: 280 13:50:41 -438.051902 18.0610 BFGS: 281 13:50:41 -438.539184 18.0131 BFGS: 282 13:50:41 -439.034120 17.9306 BFGS: 283 13:50:41 -439.495451 17.7264 BFGS: 284 13:50:41 -439.952713 17.5520 BFGS: 285 13:50:41 -440.419772 17.2568 BFGS: 286 13:50:42 -440.902276 16.8828 BFGS: 287 13:50:42 -441.395022 16.6056 BFGS: 288 13:50:42 -441.906300 16.0491 BFGS: 289 13:50:42 -442.420364 15.6086 BFGS: 290 13:50:42 -442.962247 15.0742 BFGS: 291 13:50:42 -443.516939 14.5209 BFGS: 292 13:50:42 -444.092137 13.9425 BFGS: 293 13:50:43 -444.679628 13.3504 BFGS: 294 13:50:43 -445.280650 12.7588 BFGS: 295 13:50:43 -445.892934 12.1665 BFGS: 296 13:50:43 -446.512667 11.5804 BFGS: 297 13:50:43 -447.137723 11.0028 BFGS: 298 13:50:43 -447.760475 10.4225 BFGS: 299 13:50:44 -448.373640 9.8398 BFGS: 300 13:50:44 -448.963560 9.2274 BFGS: 301 13:50:44 -449.518406 8.5933 BFGS: 302 13:50:44 -450.017022 7.8942 BFGS: 303 13:50:44 -450.411764 7.1764 BFGS: 304 13:50:45 -450.697649 6.4491 BFGS: 305 13:50:45 -450.917763 5.6844 BFGS: 306 13:50:45 -451.119902 4.8657 BFGS: 307 13:50:45 -451.361850 3.9308 BFGS: 308 13:50:45 -451.664974 3.1216 BFGS: 309 13:50:45 -451.940667 3.3158 BFGS: 310 13:50:46 -452.343639 2.9991 BFGS: 311 13:50:46 -452.587057 2.4623 BFGS: 312 13:50:46 -452.763658 2.5630 BFGS: 313 13:50:46 -452.883615 3.3182 BFGS: 314 13:50:47 -452.913383 3.4369 BFGS: 315 13:50:47 -452.928136 3.6769 BFGS: 316 13:50:47 -452.965846 3.7465 BFGS: 317 13:50:47 -453.039929 3.7807 BFGS: 318 13:50:47 -453.226740 3.7939 BFGS: 319 13:50:47 -453.616289 3.9311 BFGS: 320 13:50:48 -454.302721 4.2818 BFGS: 321 13:50:48 -454.987001 4.6527 BFGS: 322 13:50:48 -455.672692 5.0149 BFGS: 323 13:50:48 -456.348826 5.2950 BFGS: 324 13:50:48 -457.001512 5.4351 BFGS: 325 13:50:49 -457.615850 5.3787 BFGS: 326 13:50:49 -458.183083 5.0532 BFGS: 327 13:50:49 -458.699545 4.4245 BFGS: 328 13:50:49 -459.175548 3.8872 BFGS: 329 13:50:49 -459.627399 3.3312 BFGS: 330 13:50:50 -460.090349 2.5994 BFGS: 331 13:50:50 -460.452719 2.1103 BFGS: 332 13:50:50 -460.797530 1.7304 BFGS: 333 13:50:50 -461.119616 1.3904 BFGS: 334 13:50:50 -461.422695 1.0999 BFGS: 335 13:50:51 -461.706862 0.8668 BFGS: 336 13:50:51 -461.966509 0.7968 BFGS: 337 13:50:51 -462.194971 0.6752 BFGS: 338 13:50:51 -462.365843 0.4934 BFGS: 339 13:50:52 -462.472281 0.6579 BFGS: 340 13:50:52 -462.499922 0.4039 BFGS: 341 13:50:52 -462.506899 0.4557 BFGS: 342 13:50:52 -462.511948 0.0945 BFGS: 343 13:50:53 -462.512648 0.0475 BFGS: 344 13:50:53 -462.512966 0.0286 BFGS: 345 13:50:53 -462.513092 0.0256 BFGS: 346 13:50:53 -462.513132 0.0110 BFGS: 347 13:50:53 -462.513139 0.0041 BFGS: 348 13:50:54 -462.513140 0.0010 BFGS: 349 13:50:54 -462.513140 0.0005 BFGS: 350 13:50:54 -462.513140 0.0003 BFGS: 351 13:50:54 -462.513140 0.0001 BFGS: 352 13:50:54 -462.513140 0.0000 BFGS: 353 13:50:54 -462.513140 0.0000 BFGS: 354 13:50:55 -462.513140 0.0000 BFGS: 355 13:50:55 -462.513140 0.0000 Minimization converged after 355 steps. Maximum force component: 7.842317466212265e-09 eV/Angstrom Maximum stress component: 6.660800370863783e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.56324881e-01 5.00000000e-01 8.79090190e-01] [3.43675119e-01 1.00000000e+00 3.79090190e-01] [8.43675119e-01 5.00000000e-01 6.20909810e-01] [6.56324881e-01 1.00000000e+00 1.20909810e-01] [8.43675119e-01 5.00000000e-01 1.20909810e-01] [6.56324881e-01 1.39135081e-11 6.20909810e-01] [1.56324881e-01 5.00000000e-01 3.79090190e-01] [3.43675119e-01 1.39135035e-11 8.79090190e-01] [0.00000000e+00 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [2.24312080e-32 2.62834199e-11 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [1.78992319e-01 5.00000000e-01 1.25415047e-01] [3.21007681e-01 1.00000000e+00 6.25415047e-01] [8.21007681e-01 5.00000000e-01 3.74584953e-01] [6.78992319e-01 1.00000000e+00 8.74584953e-01] [8.21007681e-01 5.00000000e-01 8.74584953e-01] [6.78992319e-01 2.06441407e-12 3.74584953e-01] [1.78992319e-01 5.00000000e-01 6.25415047e-01] [3.21007681e-01 2.06444445e-12 1.25415047e-01]] cellpar = Cell([[6.466848705481683, 7.961653140819118e-35, 0.0], [-6.084621227911049e-35, 3.7727475833405633, 0.0], [0.0, 0.0, 9.132761199715805]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.84231747e-09 4.06727563e-10 2.58145478e-09] [-7.84231747e-09 -4.06727563e-10 2.58145478e-09] [-7.84231747e-09 4.06727563e-10 -2.58145478e-09] [ 7.84231747e-09 -4.06727563e-10 -2.58145478e-09] [-7.84231747e-09 -4.06727563e-10 -2.58145478e-09] [ 7.84231747e-09 4.06727563e-10 -2.58145478e-09] [ 7.84231747e-09 -4.06727563e-10 2.58145478e-09] [-7.84231747e-09 4.06727563e-10 2.58145478e-09] [-5.10144412e-30 6.17664070e-09 0.00000000e+00] [-1.02028882e-29 -6.17664070e-09 0.00000000e+00] [ 9.96157794e-44 -6.17664070e-09 0.00000000e+00] [ 1.02028882e-29 6.17664070e-09 0.00000000e+00] [-3.38617221e-09 -1.35183832e-09 -1.27758825e-09] [ 3.38617221e-09 1.35183832e-09 -1.27758825e-09] [ 3.38617221e-09 -1.35183832e-09 1.27758825e-09] [-3.38617221e-09 1.35183832e-09 1.27758825e-09] [ 3.38617221e-09 1.35183832e-09 1.27758825e-09] [-3.38617221e-09 -1.35183832e-09 1.27758825e-09] [-3.38617221e-09 1.35183832e-09 -1.27758825e-09] [ 3.38617221e-09 -1.35183832e-09 -1.27758825e-09]] stress = [ 6.66080037e-10 -1.44515159e-10 5.41718290e-10 0.00000000e+00 0.00000000e+00 1.15356890e-44] energy per atom = -19.271380823362623 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3BC2_oP24_60_ad_c_d, while relaxed is A3BC2_oP12_53_ah_d_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.